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Sm2FeCoSi2

Alexandria ALEX

Alex-ID: agm050259552 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Sm2FeCoSi2
Alex-ID
agm050259552
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
221.13
ų
晶胞参数 a
7.9869
Å
晶胞参数 b
7.9869
Å
晶胞参数 c
7.9869
Å
α 角
138.54
°
β 角
138.51
°
γ 角
60.09
°

组成

元素组成（原子分数）
组成信息
化学式
Sm2FeCoSi2
Sm
4.00 · 33.3%
Fe
2.00 · 16.7%
Co
2.00 · 16.7%
Si
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0069
eV/atom
形成能
-0.6602
eV/atom
校正后总能量
-79.6816
eV
原始总能量
-79.6816
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.2624
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D2_333_spg72

分解产物

Sm2FeCoSi2

计算时间

2024-11-28 03:23:01.881732

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050259552).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm050259552
data_agm050259552
_cell_length_a     7.98685
_cell_length_b     7.98685
_cell_length_c     7.98685
_cell_angle_alpha  138.54426
_cell_angle_beta   138.51459
_cell_angle_gamma  60.09312
_cell_volume       221.12877
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.15831 0.90901 0.75070 1.00000
  Sm2 Sm 0.84169 0.09099 0.24930 1.00000
  Sm3 Sm 0.34169 0.59239 0.25070 1.00000
  Sm4 Sm 0.65831 0.40761 0.74930 1.00000
  Fe1 Fe 0.25000 0.50000 0.75000 1.00000
  Fe2 Fe 0.75000 0.50000 0.25000 1.00000
  Co1 Co 0.25000 0.00000 0.25000 1.00000
  Co2 Co 0.75000 0.00000 0.75000 1.00000
  Si1 Si 0.08622 0.33932 0.25310 1.00000
  Si2 Si 0.58622 0.83312 0.24690 1.00000
  Si3 Si 0.41378 0.16688 0.75310 1.00000
  Si4 Si 0.91378 0.66068 0.74690 1.00000
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